3-(2-Thienylcarbonyl)-1,3-thiazolidine-2-thione - ≥95% , CAS No.881301-91-3

CAS: 881301-91-3 Cat. No.: T1026195 PubChem CID: 4750170

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1CSC(=S)N1C(=O)C2=CC=CS2
• IUPAC Name: (2-sulfanylidene-1,3-thiazolidin-3-yl)-thiophen-2-ylmethanone
• InChIKey: ZSGVXCMEPFZSKZ-UHFFFAOYSA-N
• INCHI: 1S/C8H7NOS3/c10-7(6-2-1-4-12-6)9-3-5-13-8(9)11/h1-2,4H,3,5H2
• Isómeros SMILES: C1CSC(=S)N1C(=O)C2=CC=CS2
• PubChem CID: 4750170

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Thiophenes
      • Subclass Thiophene carboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Thiophenes
• Subclass: Thiophene carboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiophene carboxamides
• Alternative Parents: Thiazolidinethiones Heteroaromatic compounds Cyclic dithiocarbamic acid esters Carboxylic acids and derivatives Azacyclic compounds Organosulfur compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Thiophene carboxamide - Thiazolidinethione - Cyclic dithiocarbamic acid ester - Thiazolidine - Heteroaromatic compound - Dithiocarbamic acid ester - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as thiophene carboxamides. These are compounds containing a thiophene ring which bears a carboxamide.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Propiedades químicas y físicas

• Peso molecular: 229.300 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 228.969 Da
• Monoisotopic Mass: 228.969 Da
• Topological Polar Surface Area: 106.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 244.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1